ethyl 4-(5-methyl-2-oxo-5-phenylpiperidin-1-yl)piperidine-1-carboxylate

• ChemBase ID: 699355
• Molecular Formular: C20H28N2O3
• Molecular Mass: 344.44792
• Monoisotopic Mass: 344.20999277
• SMILES: N1(CC(CCC1=O)(c1ccccc1)C)C1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)N1CC(C)(CCC1=O)c1ccccc1
• InChI: InChI=1S/C20H28N2O3/c1-3-25-19(24)21-13-10-17(11-14-21)22-15-20(2,12-9-18(22)23)16-7-5-4-6-8-16/h4-8,17H,3,9-15H2,1-2H3
• InChIKey: YEBUUMZIGJULSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-(5-methyl-2-oxo-5-phenylpiperidin-1-yl)piperidine-1-carboxylate
• IUPAC Traditional name: ethyl 4-(5-methyl-2-oxo-5-phenylpiperidin-1-yl)piperidine-1-carboxylate
• Synonyms: ethyl 5-methyl-2-oxo-5-phenyl-1,4'-bipiperidine-1'-carboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1952121
• LogD (pH = 7.4): 2.1952126
• Log P: 2.1952126
• Molar Refractivity: 96.8148 cm^3
• Polarizability: 37.76205 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.94
• LOG S: -4.94
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 4